The Gaussian Approximation Potential: An Interatomic Potential Derived from First Principles Quantum Mechanics - Couverture rigide

Bartók-Pártay, Albert

Couverture rigide

ISBN 10 : 3642140661 ISBN 13 : 9783642140662

Editeur : Springer-Verlag Berlin and Heidelberg GmbH & Co. K, 2010

Synopsis

The framework of Gaussian Approximation Potentials developed in this thesis allows us to generate interatomic potentials automatically, based on quantum mechanical data. The method has already been successfully applied to semiconductors and metals.

A propos du livre

Présentation de l'éditeur

Simulation of materials at the atomistic level is an important tool in studying microscopic structures and processes. The atomic interactions necessary for the simulations are correctly described by Quantum Mechanics, but the size of systems and the length of processes that can be modelled are still limited. The framework of Gaussian Approximation Potentials that is developed in this thesis allows us to generate interatomic potentials automatically, based on quantum mechanical data. The resulting potentials offer several orders of magnitude faster computations, while maintaining quantum mechanical accuracy. The method has already been successfully applied for semiconductors and metals.

Détails de l'édition

• Éditeur: Springer-Verlag Berlin and Heidelberg GmbH & Co. K
• Date d'édition: 2010
• Langue: anglais
• ISBN 10: 3642140661
• ISBN 13: 9783642140662
• Reliure: Relié
• Nombre de pages: 104
• Coordonnées du fabricant: ProductSafety@springernature.com; ProductSafety@springernature.com; ; Poststr. 9; Darmstadt; 64293; Allemagne